{2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}boronic acid

• ChemBase ID: 806220
• Molecular Formular: C14H20BNO4
• Molecular Mass: 277.1239
• Monoisotopic Mass: 277.14853853
• SMILES: B(O)(O)c1ccc2c(c1)CCN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)B(O)O)OC(C)(C)C
• InChI: InChI=1S/C14H20BNO4/c1-14(2,3)20-13(17)16-7-6-10-8-12(15(18)19)5-4-11(10)9-16/h4-5,8,18-19H,6-7,9H2,1-3H3
• InChIKey: YRZFASFEBKAGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}boronic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinolin-6-ylboronic acid
• Synonyms: 2-(TERT-BUTOXYCARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL-6-BORONIC ACID

Database IDs

• CAS Number: 1312765-94-8

CALCULATED PROPERTIES

• Acid pKa: 8.731314
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2706466
• LogD (pH = 7.4): 2.2512116
• Log P: 2.2709
• Molar Refractivity: 72.1562 cm^3
• Polarizability: 29.440153 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%